2-(3-methylpiperidin-1-yl)sulfonylpropanoic acid

C9H17NO4S — CID 61454331

IUPAC2-(3-methylpiperidin-1-yl)sulfonylpropanoic acid
SMILESCC1CCCN(S(=O)(=O)C(C)C(=O)O)C1
InChIInChI=1S/C9H17NO4S/c1-7-4-3-5-10(6-7)15(13,14)8(2)9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyFGAOWZNNNRFYRJ-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.52
Rot. Bonds3

About 2-(3-methylpiperidin-1-yl)sulfonylpropanoic acid

2-(3-methylpiperidin-1-yl)sulfonylpropanoic acid (PubChem CID 61454331) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-(3-methylpiperidin-1-yl)sulfonylpropanoic acid.

Molecular Properties

Compound Name2-(3-methylpiperidin-1-yl)sulfonylpropanoic acid
PubChem CID61454331
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-(3-methylpiperidin-1-yl)sulfonylpropanoic acid
SMILESCC1CCCN(S(=O)(=O)C(C)C(=O)O)C1
InChIInChI=1S/C9H17NO4S/c1-7-4-3-5-10(6-7)15(13,14)8(2)9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyFGAOWZNNNRFYRJ-UHFFFAOYSA-N
XLogP0.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(2S)-2-[(3S)-3-methylpiperidin-1-yl]propanoic acid
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4-hydroxy-2-[(3-methylpiperidin-1-yl)sulfonylamino]butanoic acid
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(3R)-1-[(3R)-3-methylpiperidin-1-yl]sulfonylpyrrolidine-3-carboxylic acid
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2-(4-amino-3-ethylpiperidin-1-yl)sulfonylpropanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpiperidin-1-yl)sulfonylpropanoic acid?
The IUPAC name of 2-(3-methylpiperidin-1-yl)sulfonylpropanoic acid (CID 61454331) is 2-(3-methylpiperidin-1-yl)sulfonylpropanoic acid.
What is the SMILES notation for 2-(3-methylpiperidin-1-yl)sulfonylpropanoic acid?
The canonical SMILES for 2-(3-methylpiperidin-1-yl)sulfonylpropanoic acid is CC1CCCN(S(=O)(=O)C(C)C(=O)O)C1.
What is the InChIKey of 2-(3-methylpiperidin-1-yl)sulfonylpropanoic acid?
The InChIKey is FGAOWZNNNRFYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-7-4-3-5-10(6-7)15(13,14)8(2)9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-(3-methylpiperidin-1-yl)sulfonylpropanoic acid?
2-(3-methylpiperidin-1-yl)sulfonylpropanoic acid has a molecular weight of 235.30 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpiperidin-1-yl)sulfonylpropanoic acid is sourced from PubChem (CID 61454331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).